USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -155:sc= 1.26 (180deg=-0.392) USER MOD Single : A 19 LYS NZ :NH3+ -161:sc= -0.0932 (180deg=-0.79) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 94:sc= 0.788 USER MOD Single : A 28 ASN :FLIP amide:sc= -5.81! C(o=-8!,f=-5.8!) USER MOD Single : A 29 THR OG1 : rot -49:sc= -0.624 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 CYS SG : rot 180:sc= -1.12 USER MOD Single : A 39 CYS SG : rot 150:sc= -5.4! USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 15 5.029 4.513 2.678 1.00 0.00 N ATOM 100 CA LEU A 15 4.359 4.501 1.380 1.00 0.00 C ATOM 101 C LEU A 15 3.004 5.195 1.475 1.00 0.00 C ATOM 102 O LEU A 15 1.966 4.582 1.225 1.00 0.00 O ATOM 103 CB LEU A 15 4.156 3.059 0.903 1.00 0.00 C ATOM 104 CG LEU A 15 5.427 2.236 1.141 1.00 0.00 C ATOM 105 CD1 LEU A 15 5.107 0.751 0.975 1.00 0.00 C ATOM 106 CD2 LEU A 15 6.498 2.635 0.123 1.00 0.00 C ATOM 0 HA LEU A 15 4.987 5.034 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.318 2.608 1.434 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.903 3.052 -0.157 1.00 0.00 H new ATOM 0 HG LEU A 15 5.795 2.425 2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.009 0.163 1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.344 0.460 1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.739 0.569 -0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.400 2.048 0.295 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.130 2.447 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.728 3.695 0.233 1.00 0.00 H new ATOM 118 N SER A 16 3.019 6.477 1.834 1.00 0.00 N ATOM 119 CA SER A 16 1.781 7.241 1.954 1.00 0.00 C ATOM 120 C SER A 16 0.824 6.878 0.824 1.00 0.00 C ATOM 121 O SER A 16 -0.346 6.577 1.058 1.00 0.00 O ATOM 122 CB SER A 16 2.087 8.738 1.907 1.00 0.00 C ATOM 123 OG SER A 16 0.957 9.433 1.395 1.00 0.00 O ATOM 0 H SER A 16 3.867 7.004 2.045 1.00 0.00 H new ATOM 0 HA SER A 16 1.312 6.998 2.907 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.331 9.102 2.905 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.958 8.923 1.278 1.00 0.00 H new ATOM 0 HG SER A 16 1.150 10.393 1.365 1.00 0.00 H new ATOM 129 N LYS A 17 1.338 6.895 -0.401 1.00 0.00 N ATOM 130 CA LYS A 17 0.533 6.553 -1.565 1.00 0.00 C ATOM 131 C LYS A 17 1.442 6.281 -2.760 1.00 0.00 C ATOM 132 O LYS A 17 2.303 7.094 -3.093 1.00 0.00 O ATOM 133 CB LYS A 17 -0.430 7.703 -1.890 1.00 0.00 C ATOM 134 CG LYS A 17 -1.743 7.145 -2.452 1.00 0.00 C ATOM 135 CD LYS A 17 -1.456 6.292 -3.690 1.00 0.00 C ATOM 136 CE LYS A 17 -2.726 6.170 -4.536 1.00 0.00 C ATOM 137 NZ LYS A 17 -2.560 5.071 -5.528 1.00 0.00 N ATOM 0 H LYS A 17 2.305 7.141 -0.612 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.047 5.656 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.629 8.287 -0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.027 8.378 -2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.248 6.545 -1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.415 7.963 -2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.657 6.744 -4.278 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.110 5.303 -3.390 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.584 5.969 -3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.925 7.111 -5.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.183 5.242 -6.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.571 5.039 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.810 4.164 -5.086 1.00 0.00 H new ATOM 151 N TRP A 18 1.242 5.131 -3.399 1.00 0.00 N ATOM 152 CA TRP A 18 2.047 4.749 -4.558 1.00 0.00 C ATOM 153 C TRP A 18 1.144 4.530 -5.770 1.00 0.00 C ATOM 154 O TRP A 18 -0.075 4.418 -5.633 1.00 0.00 O ATOM 155 CB TRP A 18 2.812 3.451 -4.251 1.00 0.00 C ATOM 156 CG TRP A 18 4.192 3.753 -3.741 1.00 0.00 C ATOM 157 CD1 TRP A 18 4.525 4.789 -2.938 1.00 0.00 C ATOM 158 CD2 TRP A 18 5.424 3.014 -3.984 1.00 0.00 C ATOM 159 NE1 TRP A 18 5.882 4.735 -2.676 1.00 0.00 N ATOM 160 CE2 TRP A 18 6.481 3.659 -3.299 1.00 0.00 C ATOM 161 CE3 TRP A 18 5.725 1.859 -4.726 1.00 0.00 C ATOM 162 CZ2 TRP A 18 7.789 3.173 -3.348 1.00 0.00 C ATOM 163 CZ3 TRP A 18 7.040 1.368 -4.779 1.00 0.00 C ATOM 164 CH2 TRP A 18 8.069 2.024 -4.091 1.00 0.00 C ATOM 0 H TRP A 18 0.531 4.448 -3.135 1.00 0.00 H new ATOM 0 HA TRP A 18 2.756 5.548 -4.777 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.265 2.868 -3.510 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.878 2.841 -5.152 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.842 5.537 -2.562 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.379 5.408 -2.093 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.939 1.345 -5.260 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.579 3.682 -2.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 7.259 0.480 -5.353 1.00 0.00 H new ATOM 0 HH2 TRP A 18 9.078 1.642 -4.135 1.00 0.00 H new ATOM 175 N LYS A 19 1.747 4.456 -6.951 1.00 0.00 N ATOM 176 CA LYS A 19 0.984 4.237 -8.177 1.00 0.00 C ATOM 177 C LYS A 19 1.011 2.757 -8.552 1.00 0.00 C ATOM 178 O LYS A 19 1.887 2.013 -8.111 1.00 0.00 O ATOM 179 CB LYS A 19 1.565 5.074 -9.323 1.00 0.00 C ATOM 180 CG LYS A 19 2.045 6.423 -8.783 1.00 0.00 C ATOM 181 CD LYS A 19 0.879 7.151 -8.111 1.00 0.00 C ATOM 182 CE LYS A 19 1.293 8.587 -7.785 1.00 0.00 C ATOM 183 NZ LYS A 19 2.676 8.590 -7.231 1.00 0.00 N ATOM 0 H LYS A 19 2.754 4.543 -7.087 1.00 0.00 H new ATOM 0 HA LYS A 19 -0.048 4.544 -8.005 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.394 4.543 -9.791 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.810 5.228 -10.094 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.854 6.273 -8.068 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.446 7.029 -9.595 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.010 7.152 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.588 6.629 -7.199 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.248 9.203 -8.683 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.600 9.022 -7.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.843 9.480 -6.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.790 7.788 -6.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.362 8.504 -8.008 1.00 0.00 H new ATOM 197 N TYR A 20 0.049 2.335 -9.363 1.00 0.00 N ATOM 198 CA TYR A 20 -0.021 0.940 -9.784 1.00 0.00 C ATOM 199 C TYR A 20 1.210 0.563 -10.604 1.00 0.00 C ATOM 200 O TYR A 20 1.746 -0.538 -10.472 1.00 0.00 O ATOM 201 CB TYR A 20 -1.284 0.709 -10.619 1.00 0.00 C ATOM 202 CG TYR A 20 -1.209 1.531 -11.883 1.00 0.00 C ATOM 203 CD1 TYR A 20 -0.551 1.024 -13.009 1.00 0.00 C ATOM 204 CD2 TYR A 20 -1.799 2.799 -11.929 1.00 0.00 C ATOM 205 CE1 TYR A 20 -0.481 1.787 -14.181 1.00 0.00 C ATOM 206 CE2 TYR A 20 -1.730 3.561 -13.102 1.00 0.00 C ATOM 207 CZ TYR A 20 -1.072 3.055 -14.227 1.00 0.00 C ATOM 208 OH TYR A 20 -1.004 3.805 -15.383 1.00 0.00 O ATOM 0 H TYR A 20 -0.687 2.932 -9.740 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.054 0.313 -8.893 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.382 -0.348 -10.865 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.168 0.985 -10.045 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -0.097 0.045 -12.974 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.307 3.190 -11.060 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.029 1.397 -15.049 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.185 4.540 -13.138 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.465 4.659 -15.247 1.00 0.00 H new ATOM 218 N ALA A 21 1.645 1.486 -11.456 1.00 0.00 N ATOM 219 CA ALA A 21 2.808 1.247 -12.304 1.00 0.00 C ATOM 220 C ALA A 21 4.044 0.925 -11.467 1.00 0.00 C ATOM 221 O ALA A 21 4.636 -0.144 -11.606 1.00 0.00 O ATOM 222 CB ALA A 21 3.083 2.480 -13.167 1.00 0.00 C ATOM 0 H ALA A 21 1.213 2.402 -11.577 1.00 0.00 H new ATOM 0 HA ALA A 21 2.591 0.390 -12.942 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.952 2.296 -13.798 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.216 2.685 -13.795 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.277 3.338 -12.524 1.00 0.00 H new ATOM 228 N GLU A 22 4.437 1.861 -10.608 1.00 0.00 N ATOM 229 CA GLU A 22 5.613 1.663 -9.768 1.00 0.00 C ATOM 230 C GLU A 22 5.426 0.464 -8.842 1.00 0.00 C ATOM 231 O GLU A 22 6.372 -0.278 -8.579 1.00 0.00 O ATOM 232 CB GLU A 22 5.889 2.918 -8.938 1.00 0.00 C ATOM 233 CG GLU A 22 4.711 3.186 -8.002 1.00 0.00 C ATOM 234 CD GLU A 22 4.905 4.521 -7.292 1.00 0.00 C ATOM 235 OE1 GLU A 22 5.538 5.390 -7.868 1.00 0.00 O ATOM 236 OE2 GLU A 22 4.417 4.655 -6.183 1.00 0.00 O ATOM 0 H GLU A 22 3.964 2.755 -10.476 1.00 0.00 H new ATOM 0 HA GLU A 22 6.464 1.469 -10.420 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.804 2.789 -8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.046 3.773 -9.595 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.780 3.198 -8.569 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.628 2.383 -7.269 1.00 0.00 H new ATOM 243 N LEU A 23 4.206 0.278 -8.348 1.00 0.00 N ATOM 244 CA LEU A 23 3.928 -0.840 -7.453 1.00 0.00 C ATOM 245 C LEU A 23 4.329 -2.157 -8.112 1.00 0.00 C ATOM 246 O LEU A 23 5.123 -2.920 -7.561 1.00 0.00 O ATOM 247 CB LEU A 23 2.430 -0.875 -7.105 1.00 0.00 C ATOM 248 CG LEU A 23 2.192 -0.262 -5.718 1.00 0.00 C ATOM 249 CD1 LEU A 23 0.731 0.176 -5.595 1.00 0.00 C ATOM 250 CD2 LEU A 23 2.500 -1.300 -4.634 1.00 0.00 C ATOM 0 H LEU A 23 3.405 0.877 -8.548 1.00 0.00 H new ATOM 0 HA LEU A 23 4.508 -0.707 -6.540 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.862 -0.325 -7.856 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.069 -1.903 -7.123 1.00 0.00 H new ATOM 0 HG LEU A 23 2.846 0.601 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.563 0.611 -4.610 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.508 0.918 -6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.080 -0.688 -5.726 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.330 -0.861 -3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.849 -2.165 -4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.541 -1.614 -4.716 1.00 0.00 H new ATOM 262 N ARG A 24 3.777 -2.414 -9.292 1.00 0.00 N ATOM 263 CA ARG A 24 4.084 -3.642 -10.014 1.00 0.00 C ATOM 264 C ARG A 24 5.569 -3.714 -10.352 1.00 0.00 C ATOM 265 O ARG A 24 6.228 -4.723 -10.098 1.00 0.00 O ATOM 266 CB ARG A 24 3.263 -3.710 -11.303 1.00 0.00 C ATOM 267 CG ARG A 24 3.320 -5.129 -11.873 1.00 0.00 C ATOM 268 CD ARG A 24 2.396 -5.229 -13.087 1.00 0.00 C ATOM 269 NE ARG A 24 2.451 -6.572 -13.655 1.00 0.00 N ATOM 270 CZ ARG A 24 2.045 -6.811 -14.897 1.00 0.00 C ATOM 271 NH1 ARG A 24 1.588 -5.835 -15.633 1.00 0.00 N ATOM 272 NH2 ARG A 24 2.104 -8.021 -15.382 1.00 0.00 N ATOM 0 H ARG A 24 3.120 -1.794 -9.766 1.00 0.00 H new ATOM 0 HA ARG A 24 3.829 -4.487 -9.374 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.229 -3.429 -11.103 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.652 -2.999 -12.032 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.342 -5.376 -12.159 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.019 -5.850 -11.113 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.373 -4.992 -12.795 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.691 -4.496 -13.838 1.00 0.00 H new ATOM 0 HE ARG A 24 2.808 -7.341 -13.088 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.543 -4.889 -15.255 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.276 -6.018 -16.587 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.462 -8.784 -14.807 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.792 -8.204 -16.336 1.00 0.00 H new ATOM 286 N ASP A 25 6.091 -2.641 -10.932 1.00 0.00 N ATOM 287 CA ASP A 25 7.497 -2.601 -11.305 1.00 0.00 C ATOM 288 C ASP A 25 8.390 -2.877 -10.100 1.00 0.00 C ATOM 289 O ASP A 25 9.243 -3.763 -10.137 1.00 0.00 O ATOM 290 CB ASP A 25 7.842 -1.231 -11.895 1.00 0.00 C ATOM 291 CG ASP A 25 9.184 -1.298 -12.618 1.00 0.00 C ATOM 292 OD1 ASP A 25 9.262 -1.993 -13.617 1.00 0.00 O ATOM 293 OD2 ASP A 25 10.112 -0.652 -12.160 1.00 0.00 O ATOM 0 H ASP A 25 5.567 -1.794 -11.152 1.00 0.00 H new ATOM 0 HA ASP A 25 7.672 -3.376 -12.051 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.061 -0.917 -12.588 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.883 -0.484 -11.102 1.00 0.00 H new ATOM 298 N THR A 26 8.193 -2.109 -9.035 1.00 0.00 N ATOM 299 CA THR A 26 8.995 -2.276 -7.828 1.00 0.00 C ATOM 300 C THR A 26 8.875 -3.692 -7.271 1.00 0.00 C ATOM 301 O THR A 26 9.841 -4.235 -6.735 1.00 0.00 O ATOM 302 CB THR A 26 8.554 -1.272 -6.763 1.00 0.00 C ATOM 303 OG1 THR A 26 8.373 0.003 -7.362 1.00 0.00 O ATOM 304 CG2 THR A 26 9.627 -1.182 -5.678 1.00 0.00 C ATOM 0 H THR A 26 7.491 -1.371 -8.982 1.00 0.00 H new ATOM 0 HA THR A 26 10.037 -2.098 -8.094 1.00 0.00 H new ATOM 0 HB THR A 26 7.614 -1.599 -6.318 1.00 0.00 H new ATOM 0 HG1 THR A 26 7.432 0.116 -7.613 1.00 0.00 H new ATOM 0 HG21 THR A 26 9.316 -0.467 -4.917 1.00 0.00 H new ATOM 0 HG22 THR A 26 9.765 -2.162 -5.221 1.00 0.00 H new ATOM 0 HG23 THR A 26 10.567 -0.853 -6.122 1.00 0.00 H new ATOM 312 N ILE A 27 7.690 -4.287 -7.387 1.00 0.00 N ATOM 313 CA ILE A 27 7.483 -5.638 -6.871 1.00 0.00 C ATOM 314 C ILE A 27 8.078 -6.678 -7.821 1.00 0.00 C ATOM 315 O ILE A 27 8.369 -7.803 -7.415 1.00 0.00 O ATOM 316 CB ILE A 27 5.978 -5.897 -6.650 1.00 0.00 C ATOM 317 CG1 ILE A 27 5.766 -6.545 -5.274 1.00 0.00 C ATOM 318 CG2 ILE A 27 5.420 -6.825 -7.738 1.00 0.00 C ATOM 319 CD1 ILE A 27 4.304 -6.971 -5.120 1.00 0.00 C ATOM 0 H ILE A 27 6.872 -3.864 -7.826 1.00 0.00 H new ATOM 0 HA ILE A 27 7.995 -5.726 -5.913 1.00 0.00 H new ATOM 0 HB ILE A 27 5.452 -4.944 -6.699 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.420 -7.410 -5.165 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.034 -5.842 -4.486 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.358 -6.994 -7.562 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.557 -6.363 -8.716 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.948 -7.778 -7.710 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.160 -7.430 -4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.659 -6.097 -5.209 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.051 -7.690 -5.899 1.00 0.00 H new ATOM 331 N ASN A 28 8.250 -6.300 -9.086 1.00 0.00 N ATOM 332 CA ASN A 28 8.804 -7.218 -10.079 1.00 0.00 C ATOM 333 C ASN A 28 10.262 -6.872 -10.390 1.00 0.00 C ATOM 334 O ASN A 28 10.924 -7.580 -11.150 1.00 0.00 O ATOM 335 CB ASN A 28 7.957 -7.173 -11.363 1.00 0.00 C ATOM 336 CG ASN A 28 8.699 -6.439 -12.477 1.00 0.00 C ATOM 337 OD1 ASN A 28 9.120 -5.222 -12.275 1.00 0.00 O flip ATOM 338 ND2 ASN A 28 8.899 -6.990 -13.560 1.00 0.00 N flip ATOM 0 H ASN A 28 8.017 -5.374 -9.445 1.00 0.00 H new ATOM 0 HA ASN A 28 8.778 -8.228 -9.670 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.721 -8.188 -11.684 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.009 -6.674 -11.161 1.00 0.00 H new ATOM 0 HD21 ASN A 28 8.569 -7.942 -13.716 1.00 0.00 H new ATOM 0 HD22 ASN A 28 9.395 -6.494 -14.301 1.00 0.00 H new ATOM 345 N THR A 29 10.756 -5.787 -9.796 1.00 0.00 N ATOM 346 CA THR A 29 12.140 -5.367 -10.018 1.00 0.00 C ATOM 347 C THR A 29 12.935 -5.449 -8.719 1.00 0.00 C ATOM 348 O THR A 29 14.035 -6.000 -8.685 1.00 0.00 O ATOM 349 CB THR A 29 12.183 -3.929 -10.549 1.00 0.00 C ATOM 350 OG1 THR A 29 11.423 -3.089 -9.692 1.00 0.00 O ATOM 351 CG2 THR A 29 11.604 -3.869 -11.971 1.00 0.00 C ATOM 0 H THR A 29 10.226 -5.188 -9.164 1.00 0.00 H new ATOM 0 HA THR A 29 12.585 -6.036 -10.755 1.00 0.00 H new ATOM 0 HB THR A 29 13.219 -3.590 -10.576 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.548 -3.498 -9.525 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.641 -2.842 -12.336 1.00 0.00 H new ATOM 0 HG22 THR A 29 12.190 -4.509 -12.630 1.00 0.00 H new ATOM 0 HG23 THR A 29 10.570 -4.213 -11.957 1.00 0.00 H new ATOM 359 N SER A 30 12.368 -4.899 -7.650 1.00 0.00 N ATOM 360 CA SER A 30 13.028 -4.918 -6.351 1.00 0.00 C ATOM 361 C SER A 30 12.575 -6.133 -5.546 1.00 0.00 C ATOM 362 O SER A 30 11.612 -6.805 -5.912 1.00 0.00 O ATOM 363 CB SER A 30 12.702 -3.632 -5.584 1.00 0.00 C ATOM 364 OG SER A 30 13.785 -2.720 -5.721 1.00 0.00 O ATOM 0 H SER A 30 11.458 -4.437 -7.658 1.00 0.00 H new ATOM 0 HA SER A 30 14.105 -4.981 -6.504 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.785 -3.187 -5.969 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.530 -3.856 -4.531 1.00 0.00 H new ATOM 0 HG SER A 30 13.581 -1.895 -5.234 1.00 0.00 H new ATOM 370 N CYS A 31 13.275 -6.408 -4.451 1.00 0.00 N ATOM 371 CA CYS A 31 12.929 -7.547 -3.608 1.00 0.00 C ATOM 372 C CYS A 31 13.482 -7.363 -2.198 1.00 0.00 C ATOM 373 O CYS A 31 14.684 -7.176 -2.010 1.00 0.00 O ATOM 374 CB CYS A 31 13.491 -8.834 -4.213 1.00 0.00 C ATOM 375 SG CYS A 31 12.949 -10.252 -3.228 1.00 0.00 S ATOM 0 H CYS A 31 14.076 -5.865 -4.129 1.00 0.00 H new ATOM 0 HA CYS A 31 11.842 -7.614 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 31 13.152 -8.942 -5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 31 14.580 -8.791 -4.239 1.00 0.00 H new ATOM 0 HG CYS A 31 13.425 -11.346 -3.744 1.00 0.00 H new ATOM 381 N ASP A 32 12.594 -7.425 -1.214 1.00 0.00 N ATOM 382 CA ASP A 32 12.993 -7.272 0.179 1.00 0.00 C ATOM 383 C ASP A 32 11.798 -7.521 1.095 1.00 0.00 C ATOM 384 O ASP A 32 10.711 -6.994 0.866 1.00 0.00 O ATOM 385 CB ASP A 32 13.549 -5.862 0.421 1.00 0.00 C ATOM 386 CG ASP A 32 14.657 -5.904 1.471 1.00 0.00 C ATOM 387 OD1 ASP A 32 15.641 -6.585 1.236 1.00 0.00 O ATOM 388 OD2 ASP A 32 14.502 -5.254 2.492 1.00 0.00 O ATOM 0 H ASP A 32 11.596 -7.580 -1.354 1.00 0.00 H new ATOM 0 HA ASP A 32 13.772 -8.001 0.401 1.00 0.00 H new ATOM 0 HB2 ASP A 32 13.937 -5.451 -0.511 1.00 0.00 H new ATOM 0 HB3 ASP A 32 12.749 -5.200 0.752 1.00 0.00 H new ATOM 393 N ILE A 33 12.007 -8.328 2.130 1.00 0.00 N ATOM 394 CA ILE A 33 10.938 -8.641 3.072 1.00 0.00 C ATOM 395 C ILE A 33 10.065 -7.413 3.327 1.00 0.00 C ATOM 396 O ILE A 33 8.843 -7.518 3.423 1.00 0.00 O ATOM 397 CB ILE A 33 11.536 -9.129 4.397 1.00 0.00 C ATOM 398 CG1 ILE A 33 12.779 -8.292 4.739 1.00 0.00 C ATOM 399 CG2 ILE A 33 11.930 -10.603 4.269 1.00 0.00 C ATOM 400 CD1 ILE A 33 12.932 -8.192 6.259 1.00 0.00 C ATOM 0 H ILE A 33 12.900 -8.775 2.337 1.00 0.00 H new ATOM 0 HA ILE A 33 10.319 -9.427 2.639 1.00 0.00 H new ATOM 0 HB ILE A 33 10.796 -9.020 5.190 1.00 0.00 H new ATOM 0 HG12 ILE A 33 13.668 -8.749 4.304 1.00 0.00 H new ATOM 0 HG13 ILE A 33 12.688 -7.296 4.307 1.00 0.00 H new ATOM 0 HG21 ILE A 33 12.355 -10.949 5.211 1.00 0.00 H new ATOM 0 HG22 ILE A 33 11.047 -11.196 4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 33 12.669 -10.715 3.475 1.00 0.00 H new ATOM 0 HD11 ILE A 33 13.814 -7.598 6.498 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.048 -7.716 6.683 1.00 0.00 H new ATOM 0 HD13 ILE A 33 13.043 -9.191 6.680 1.00 0.00 H new ATOM 412 N GLU A 34 10.704 -6.254 3.437 1.00 0.00 N ATOM 413 CA GLU A 34 9.979 -5.014 3.688 1.00 0.00 C ATOM 414 C GLU A 34 9.254 -4.539 2.430 1.00 0.00 C ATOM 415 O GLU A 34 8.053 -4.275 2.460 1.00 0.00 O ATOM 416 CB GLU A 34 10.952 -3.929 4.165 1.00 0.00 C ATOM 417 CG GLU A 34 12.096 -4.574 4.955 1.00 0.00 C ATOM 418 CD GLU A 34 12.728 -3.549 5.892 1.00 0.00 C ATOM 419 OE1 GLU A 34 12.034 -3.079 6.778 1.00 0.00 O ATOM 420 OE2 GLU A 34 13.896 -3.249 5.707 1.00 0.00 O ATOM 0 H GLU A 34 11.715 -6.147 3.357 1.00 0.00 H new ATOM 0 HA GLU A 34 9.236 -5.204 4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 34 11.350 -3.382 3.310 1.00 0.00 H new ATOM 0 HB3 GLU A 34 10.428 -3.206 4.790 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.720 -5.420 5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 34 12.848 -4.964 4.269 1.00 0.00 H new ATOM 427 N LEU A 35 9.992 -4.425 1.329 1.00 0.00 N ATOM 428 CA LEU A 35 9.398 -3.973 0.075 1.00 0.00 C ATOM 429 C LEU A 35 8.187 -4.834 -0.275 1.00 0.00 C ATOM 430 O LEU A 35 7.099 -4.318 -0.535 1.00 0.00 O ATOM 431 CB LEU A 35 10.434 -4.055 -1.060 1.00 0.00 C ATOM 432 CG LEU A 35 10.246 -2.903 -2.070 1.00 0.00 C ATOM 433 CD1 LEU A 35 8.760 -2.684 -2.374 1.00 0.00 C ATOM 434 CD2 LEU A 35 10.844 -1.604 -1.511 1.00 0.00 C ATOM 0 H LEU A 35 10.989 -4.636 1.279 1.00 0.00 H new ATOM 0 HA LEU A 35 9.078 -2.938 0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 35 11.440 -4.015 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.340 -5.012 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 35 10.761 -3.176 -2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.651 -1.868 -3.088 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.337 -3.595 -2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 35 8.233 -2.433 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 35 10.705 -0.799 -2.233 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.344 -1.345 -0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 35 11.909 -1.744 -1.325 1.00 0.00 H new ATOM 446 N LEU A 36 8.386 -6.147 -0.288 1.00 0.00 N ATOM 447 CA LEU A 36 7.309 -7.074 -0.616 1.00 0.00 C ATOM 448 C LEU A 36 6.194 -7.005 0.423 1.00 0.00 C ATOM 449 O LEU A 36 5.028 -6.818 0.079 1.00 0.00 O ATOM 450 CB LEU A 36 7.853 -8.502 -0.693 1.00 0.00 C ATOM 451 CG LEU A 36 9.103 -8.530 -1.577 1.00 0.00 C ATOM 452 CD1 LEU A 36 9.597 -9.971 -1.714 1.00 0.00 C ATOM 453 CD2 LEU A 36 8.769 -7.970 -2.964 1.00 0.00 C ATOM 0 H LEU A 36 9.279 -6.592 -0.076 1.00 0.00 H new ATOM 0 HA LEU A 36 6.898 -6.788 -1.584 1.00 0.00 H new ATOM 0 HB2 LEU A 36 8.094 -8.864 0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.093 -9.170 -1.099 1.00 0.00 H new ATOM 0 HG LEU A 36 9.881 -7.919 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 36 10.487 -9.992 -2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.840 -10.368 -0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.817 -10.581 -2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.661 -7.992 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.989 -8.577 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 36 8.419 -6.942 -2.867 1.00 0.00 H new ATOM 465 N ALA A 37 6.554 -7.157 1.695 1.00 0.00 N ATOM 466 CA ALA A 37 5.560 -7.107 2.761 1.00 0.00 C ATOM 467 C ALA A 37 4.734 -5.831 2.655 1.00 0.00 C ATOM 468 O ALA A 37 3.504 -5.875 2.643 1.00 0.00 O ATOM 469 CB ALA A 37 6.246 -7.159 4.127 1.00 0.00 C ATOM 0 H ALA A 37 7.512 -7.313 2.009 1.00 0.00 H new ATOM 0 HA ALA A 37 4.901 -7.969 2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 37 5.493 -7.121 4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.815 -8.085 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.920 -6.308 4.228 1.00 0.00 H new ATOM 475 N ALA A 38 5.418 -4.695 2.575 1.00 0.00 N ATOM 476 CA ALA A 38 4.737 -3.412 2.468 1.00 0.00 C ATOM 477 C ALA A 38 3.860 -3.376 1.220 1.00 0.00 C ATOM 478 O ALA A 38 2.703 -2.960 1.274 1.00 0.00 O ATOM 479 CB ALA A 38 5.764 -2.279 2.414 1.00 0.00 C ATOM 0 H ALA A 38 6.436 -4.637 2.582 1.00 0.00 H new ATOM 0 HA ALA A 38 4.103 -3.281 3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.247 -1.323 2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.367 -2.291 3.322 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.411 -2.415 1.547 1.00 0.00 H new ATOM 485 N CYS A 39 4.419 -3.816 0.095 1.00 0.00 N ATOM 486 CA CYS A 39 3.673 -3.831 -1.158 1.00 0.00 C ATOM 487 C CYS A 39 2.368 -4.603 -0.988 1.00 0.00 C ATOM 488 O CYS A 39 1.292 -4.105 -1.317 1.00 0.00 O ATOM 489 CB CYS A 39 4.509 -4.480 -2.262 1.00 0.00 C ATOM 490 SG CYS A 39 3.769 -4.114 -3.873 1.00 0.00 S ATOM 0 H CYS A 39 5.376 -4.163 0.026 1.00 0.00 H new ATOM 0 HA CYS A 39 3.446 -2.802 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 39 5.532 -4.105 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.559 -5.558 -2.109 1.00 0.00 H new ATOM 0 HG CYS A 39 4.701 -4.070 -4.779 1.00 0.00 H new ATOM 496 N ARG A 40 2.473 -5.822 -0.470 1.00 0.00 N ATOM 497 CA ARG A 40 1.297 -6.655 -0.256 1.00 0.00 C ATOM 498 C ARG A 40 0.277 -5.924 0.610 1.00 0.00 C ATOM 499 O ARG A 40 -0.913 -5.898 0.296 1.00 0.00 O ATOM 500 CB ARG A 40 1.699 -7.966 0.420 1.00 0.00 C ATOM 501 CG ARG A 40 2.514 -8.817 -0.558 1.00 0.00 C ATOM 502 CD ARG A 40 2.833 -10.170 0.082 1.00 0.00 C ATOM 503 NE ARG A 40 1.663 -11.037 0.037 1.00 0.00 N ATOM 504 CZ ARG A 40 1.346 -11.709 -1.066 1.00 0.00 C ATOM 505 NH1 ARG A 40 2.088 -11.597 -2.134 1.00 0.00 N ATOM 506 NH2 ARG A 40 0.292 -12.479 -1.081 1.00 0.00 N ATOM 0 H ARG A 40 3.355 -6.253 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 40 0.847 -6.872 -1.225 1.00 0.00 H new ATOM 0 HB2 ARG A 40 2.285 -7.761 1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.810 -8.510 0.739 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.955 -8.963 -1.482 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.437 -8.302 -0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.664 -10.641 -0.442 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.148 -10.026 1.115 1.00 0.00 H new ATOM 0 HE ARG A 40 1.077 -11.130 0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.911 -10.994 -2.122 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.845 -12.112 -2.980 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.288 -12.565 -0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.049 -12.994 -1.927 1.00 0.00 H new ATOM 520 N GLU A 41 0.752 -5.327 1.700 1.00 0.00 N ATOM 521 CA GLU A 41 -0.131 -4.595 2.599 1.00 0.00 C ATOM 522 C GLU A 41 -0.912 -3.536 1.827 1.00 0.00 C ATOM 523 O GLU A 41 -2.118 -3.379 2.019 1.00 0.00 O ATOM 524 CB GLU A 41 0.689 -3.926 3.707 1.00 0.00 C ATOM 525 CG GLU A 41 1.141 -4.979 4.720 1.00 0.00 C ATOM 526 CD GLU A 41 1.861 -4.307 5.885 1.00 0.00 C ATOM 527 OE1 GLU A 41 2.683 -3.443 5.628 1.00 0.00 O ATOM 528 OE2 GLU A 41 1.577 -4.665 7.016 1.00 0.00 O ATOM 0 H GLU A 41 1.733 -5.336 1.979 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.834 -5.298 3.046 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.556 -3.424 3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.092 -3.162 4.204 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.279 -5.536 5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.804 -5.698 4.238 1.00 0.00 H new ATOM 535 N GLU A 42 -0.215 -2.816 0.954 1.00 0.00 N ATOM 536 CA GLU A 42 -0.855 -1.776 0.155 1.00 0.00 C ATOM 537 C GLU A 42 -1.951 -2.378 -0.718 1.00 0.00 C ATOM 538 O GLU A 42 -3.083 -1.892 -0.733 1.00 0.00 O ATOM 539 CB GLU A 42 0.182 -1.079 -0.727 1.00 0.00 C ATOM 540 CG GLU A 42 1.155 -0.292 0.153 1.00 0.00 C ATOM 541 CD GLU A 42 0.454 0.928 0.742 1.00 0.00 C ATOM 542 OE1 GLU A 42 -0.144 0.793 1.795 1.00 0.00 O ATOM 543 OE2 GLU A 42 0.527 1.981 0.128 1.00 0.00 O ATOM 0 H GLU A 42 0.784 -2.931 0.782 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.301 -1.045 0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.725 -1.815 -1.319 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.314 -0.408 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.530 -0.929 0.954 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.018 0.022 -0.435 1.00 0.00 H new